N-ethyl-1-(methoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 413008
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1c(noc1C)CN(C(=O)C1(COC)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C13H21N3O3/c1-4-16(8-11-14-10(2)19-15-11)12(17)13(9-18-3)6-5-7-13/h4-9H2,1-3H3
• InChIKey: AHYOGRCDXNXJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(methoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: N-ethyl-1-(methoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide
• 别名: N-ethyl-1-(methoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1044552
• LogD (pH = 7.4): 1.1044554
• Log P: 1.1044554
• 摩尔折射率: 71.2151 cm^3
• 极化性: 26.85683 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6